[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane

C42H61Cl2P — CID 101225089

IUPAC[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2P(Cl)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C42H61Cl2P/c1-37(2,3)26-22-30(39(7,8)9)34(31(23-26)40(10,11)12)28-20-19-21-29(36(28)45(43)44)35-32(41(13,14)15)24-27(38(4,5)6)25-33(35)42(16,17)18/h19-25H,1-18H3
InChIKeyBBNHSGMPZZTLNF-UHFFFAOYSA-N
MW667.83 g/mol
LogP14.22
Rot. Bonds3

About [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane

[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane (PubChem CID 101225089) has the molecular formula C42H61Cl2P and a molecular weight of 667.83 g/mol. Its IUPAC name is [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane.

Molecular Properties

Compound Name[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
PubChem CID101225089
Molecular FormulaC42H61Cl2P
Molecular Weight667.83 g/mol
Exact Mass666.39
IUPAC Name[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2P(Cl)Cl)c(C(C)(C)C)c1
InChIInChI=1S/C42H61Cl2P/c1-37(2,3)26-22-30(39(7,8)9)34(31(23-26)40(10,11)12)28-20-19-21-29(36(28)45(43)44)35-32(41(13,14)15)24-27(38(4,5)6)25-33(35)42(16,17)18/h19-25H,1-18H3
InChIKeyBBNHSGMPZZTLNF-UHFFFAOYSA-N
XLogP14.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2,4,6-tritert-butylphenyl)pentacene
CID 141153745
bis[2,3-bis(2,4,6-tritert-butylphenyl)phenoxy]phosphane
CID 87306706
2,4-ditert-butyl-9,9-dimethylfluorene
CID 140861200
2-[2,4-ditert-butyl-6-(chloromethyl)phenyl]phenol
CID 140611028
1,2,3,4-tetrakis(2,4-ditert-butyl-6-ethylphenyl)biphenylene
CID 173053195
1-(2,4-ditert-butylphenyl)biphenylene;phosphorous acid
CID 174967149
chloro-ethenyl-(2,4,6-tritert-butylphenyl)phosphane
CID 14494179
2,2-bis[2-(2,4-ditert-butyl-6-methylphenyl)phenyl]ethyl dihydrogen phosphite
CID 140971376
2,3-ditert-butyltetraphenylene
CID 166497085
3,5-ditert-butyl-2-phenylphenol;dichlorotitanium
CID 174365708
1,4-dideuterio-2,3,5,6-tetrakis[2-(2,6-ditert-butylphenyl)phenyl]benzene
CID 176589199
1,2,3,5-tetratert-butylbenzene
CID 18679123

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane?
The IUPAC name of [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane (CID 101225089) is [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane.
What is the SMILES notation for [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane?
The canonical SMILES for [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane is CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2P(Cl)Cl)c(C(C)(C)C)c1.
What is the InChIKey of [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane?
The InChIKey is BBNHSGMPZZTLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61Cl2P/c1-37(2,3)26-22-30(39(7,8)9)34(31(23-26)40(10,11)12)28-20-19-21-29(36(28)45(43)44)35-32(41(13,14)15)24-27(38(4,5)6)25-33(35)42(16,17)18/h19-25H,1-18H3.
What are the key properties of [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane?
[2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane has a molecular weight of 667.83 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(2,4,6-tritert-butylphenyl)phenyl]-dichlorophosphane is sourced from PubChem (CID 101225089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).